Detailed information for compound 1075757

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.458 | Formula: C21H19N3O4S
  • H donors: 2 H acceptors: 4 LogP: 3.18 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H](c1ccccc1)NC(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C
  • InChi: 1S/C21H19N3O4S/c1-13-22-17-9-15(7-8-20(17)29-13)27-12-16-10-18(24-28-16)21(26)23-19(11-25)14-5-3-2-4-6-14/h2-10,19,25H,11-12H2,1H3,(H,23,26)/t19-/m1/s1
  • InChiKey: DXDRKVBAHDXINV-LJQANCHMSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum thioredoxin reductase 0.0046 0.0054 0.5
Mycobacterium tuberculosis Probable esterase LipL 0.0105 0.0348 0.0949
Brugia malayi MH1 domain containing protein 0.0041 0.0031 0.0089
Schistosoma mansoni smad1 5 8 and 0.0041 0.0031 0.0236
Mycobacterium ulcerans esterase/lipase LipP 0.0105 0.0348 0.5
Mycobacterium ulcerans lipase LipD 0.0105 0.0348 0.5
Loa Loa (eye worm) hypothetical protein 0.008 0.0224 0.0559
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.0839 0.2339
Trypanosoma cruzi hypothetical protein, conserved 0.0105 0.0348 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0105 0.0348 0.2648
Toxoplasma gondii ABC1 family protein 0.0105 0.0348 1
Loa Loa (eye worm) hypothetical protein 0.0736 0.3484 1
Brugia malayi MH2 domain containing protein 0.0041 0.0031 0.0089
Echinococcus granulosus GPCR family 2 0.008 0.0224 0.0224
Schistosoma mansoni smad1 5 8 and 0.0041 0.0031 0.0236
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.008 0.0224 0.0224
Schistosoma mansoni hypothetical protein 0.0173 0.0685 0.5206
Echinococcus multilocularis mothers against decapentaplegic 5 0.0041 0.0031 0.0031
Brugia malayi MH1 domain containing protein 0.0041 0.0031 0.0089
Mycobacterium tuberculosis Probable lipase LipD 0.0105 0.0348 0.0949
Echinococcus granulosus TGF beta signal transducer SmadC 0.0041 0.0031 0.0031
Loa Loa (eye worm) hypothetical protein 0.0105 0.0348 0.0919
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0105 0.0348 0.1
Schistosoma mansoni hypothetical protein 0.008 0.0224 0.1702
Echinococcus multilocularis Smad4 0.0041 0.0031 0.0031
Echinococcus granulosus mothers against decapentaplegic 5 0.0041 0.0031 0.0031
Mycobacterium tuberculosis Probable lipase LipE 0.0105 0.0348 0.0949
Brugia malayi Thioredoxin reductase 0.0046 0.0054 0.0154
Loa Loa (eye worm) transcription factor SMAD2 0.0604 0.2827 0.8096
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0041 0.0031 0.0236
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.0402 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0105 0.0348 0.0949
Trypanosoma brucei hypothetical protein, conserved 0.0105 0.0348 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.0344 0.0936
Brugia malayi glutathione reductase 0.0046 0.0054 0.0154
Schistosoma mansoni smad1 5 8 and 0.0041 0.0031 0.0236
Mycobacterium ulcerans hypothetical protein 0.0105 0.0348 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.0402 0.1122
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0105 0.0348 0.0949
Schistosoma mansoni Smad4 0.0041 0.0031 0.0236
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.008 0.0224 0.0224
Schistosoma mansoni hypothetical protein 0.008 0.0224 0.1702
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.0344 0.0936
Echinococcus multilocularis beta LACTamase domain containing family member 0.0105 0.0348 0.0348
Loa Loa (eye worm) hypothetical protein 0.0105 0.0348 0.0919
Loa Loa (eye worm) latrophilin receptor protein 2 0.008 0.0224 0.0559
Loa Loa (eye worm) hypothetical protein 0.03 0.1316 0.372
Loa Loa (eye worm) hypothetical protein 0.0105 0.0348 0.0919
Echinococcus granulosus survival motor neuron protein 1 0.0736 0.3484 0.3484
Echinococcus granulosus beta LACTamase domain containing family member 0.0105 0.0348 0.0348
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.008 0.0224 0.0224
Echinococcus multilocularis smad 0.0041 0.0031 0.0031
Brugia malayi Calcitonin receptor-like protein seb-1 0.0253 0.1082 0.3106
Onchocerca volvulus 0.0232 0.0979 0.6515
Loa Loa (eye worm) hypothetical protein 0.0173 0.0685 0.1894
Schistosoma mansoni hypothetical protein 0.008 0.0224 0.1702
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0105 0.0348 0.5
Brugia malayi MH2 domain containing protein 0.0041 0.0031 0.0089
Trypanosoma cruzi hypothetical protein, conserved 0.0105 0.0348 1
Mycobacterium tuberculosis Conserved protein 0.0105 0.0348 0.0949
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.0344 0.0936
Brugia malayi hypothetical protein 0.0736 0.3484 1
Onchocerca volvulus 0.03 0.1316 1
Loa Loa (eye worm) beta-lactamase 0.0105 0.0348 0.0919
Brugia malayi beta-lactamase family protein 0.0105 0.0348 0.1
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0054 0.0065
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.0344 0.0936
Echinococcus granulosus Smad4 0.0041 0.0031 0.0031
Plasmodium vivax hypothetical protein, conserved 0.0105 0.0348 1
Onchocerca volvulus 0.015 0.0573 0.2319
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.008 0.0224 0.0643
Schistosoma mansoni survival motor neuron protein 0.015 0.0573 0.4353
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0105 0.0348 0.0919
Brugia malayi Pre-SET motif family protein 0.0204 0.0839 0.2407
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0671 0.316 1
Mycobacterium tuberculosis Probable hydrolase 0.0105 0.0348 0.0949
Mycobacterium ulcerans beta-lactamase 0.0105 0.0348 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0253 0.1082 0.3106
Brugia malayi Smad1 0.0041 0.0031 0.0089
Loa Loa (eye worm) hypothetical protein 0.0105 0.0348 0.0919
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.0402 0.1122
Mycobacterium leprae conserved hypothetical protein 0.0105 0.0348 0.0706
Leishmania major hypothetical protein, conserved 0.0105 0.0348 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0105 0.0348 0.0949
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.008 0.0224 0.0224
Schistosoma mansoni hypothetical protein 0.008 0.0224 0.1702
Schistosoma mansoni smad 0.0041 0.0031 0.0236
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0253 0.1082 0.3044
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.0105 0.0348 0.0919
Echinococcus granulosus smad 0.0041 0.0031 0.0031
Loa Loa (eye worm) glutathione reductase 0.0046 0.0054 0.0065
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0105 0.0348 0.2648
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0054 0.0054
Mycobacterium tuberculosis Conserved protein 0.0105 0.0348 0.0949
Echinococcus multilocularis GPCR, family 2 0.008 0.0224 0.0224
Trichomonas vaginalis set domain proteins, putative 0.0232 0.0979 1
Brugia malayi latrophilin 2 splice variant baaae 0.0173 0.0685 0.1966
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0041 0.0031 0.0031
Brugia malayi MH2 domain containing protein 0.0604 0.2827 0.8113
Mycobacterium tuberculosis Probable reductase 0.0104 0.0344 0.0936
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.0402 0.1122
Schistosoma mansoni cellular tumor antigen P53 0.03 0.1316 1
Schistosoma mansoni hypothetical protein 0.015 0.0573 0.4353
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.015 0.0573 0.1644
Brugia malayi beta-lactamase family protein 0.0105 0.0348 0.1
Loa Loa (eye worm) hypothetical protein 0.0105 0.0348 0.0919
Brugia malayi Latrophilin receptor protein 2 0.008 0.0224 0.0643
Plasmodium falciparum glutathione reductase 0.0046 0.0054 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.0344 0.0936
Loa Loa (eye worm) MH2 domain-containing protein 0.0604 0.2827 0.8096
Mycobacterium tuberculosis Conserved protein 0.0105 0.0348 0.0949
Brugia malayi beta-lactamase 0.0105 0.0348 0.1
Loa Loa (eye worm) hypothetical protein 0.0253 0.1082 0.3044
Mycobacterium leprae Probable lipase LipE 0.0105 0.0348 0.0706
Echinococcus multilocularis survival motor neuron protein 1 0.0736 0.3484 0.3484

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.56 uM Antimicrobial activity against chloroquine and pyrimethamine-resistant Plasmodium falciparum K1 in erythrocytes ChEMBL. 19817445
IC50 (functional) = 31.2 uM Antimicrobial activity against Trypanosoma brucei rhodesiense STIB 900 trypomastigote forms ChEMBL. 19817445
IC50 (functional) > 90 uM Antimicrobial activity against Trypanosoma cruzi Tulahuen C2C4 amastigote forms infected in rat L6 cells ChEMBL. 19817445
IC50 (functional) > 90 uM Antimicrobial activity against Leishmania donovani MHOM/ET/67/L82 axenic amastigote forms ChEMBL. 19817445
MIC (functional) > 128 uM Antimycobacterial activity against Mycobacterium tuberculosis H37Rv after 7 days by microplate alamar blue assay ChEMBL. 19817445

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 19817445

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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